N-methyl-5-nitro-N-[(3R)-piperidin-3-yl]-1,3-benzoxazol-2-amine;hydrochloride

C13H17ClN4O3 — CID 71640902

IUPACN-methyl-5-nitro-N-[(3R)-piperidin-3-yl]-1,3-benzoxazol-2-amine;hydrochloride
SMILESCN(c1nc2cc([N+](=O)[O-])ccc2o1)[C@@H]1CCCNC1.Cl
InChIInChI=1S/C13H16N4O3.ClH/c1-16(10-3-2-6-14-8-10)13-15-11-7-9(17(18)19)4-5-12(11)20-13;/h4-5,7,10,14H,2-3,6,8H2,1H3;1H/t10-;/m1./s1
InChIKeyJMRNIJMJIDOCPV-HNCPQSOCSA-N
MW312.76 g/mol
LogP2.35
Rot. Bonds3

About N-methyl-5-nitro-N-[(3R)-piperidin-3-yl]-1,3-benzoxazol-2-amine;hydrochloride

N-methyl-5-nitro-N-[(3R)-piperidin-3-yl]-1,3-benzoxazol-2-amine;hydrochloride (PubChem CID 71640902) has the molecular formula C13H17ClN4O3 and a molecular weight of 312.76 g/mol. Its IUPAC name is N-methyl-5-nitro-N-[(3R)-piperidin-3-yl]-1,3-benzoxazol-2-amine;hydrochloride.

Molecular Properties

Compound NameN-methyl-5-nitro-N-[(3R)-piperidin-3-yl]-1,3-benzoxazol-2-amine;hydrochloride
PubChem CID71640902
Molecular FormulaC13H17ClN4O3
Molecular Weight312.76 g/mol
Exact Mass312.10
IUPAC NameN-methyl-5-nitro-N-[(3R)-piperidin-3-yl]-1,3-benzoxazol-2-amine;hydrochloride
SMILESCN(c1nc2cc([N+](=O)[O-])ccc2o1)[C@@H]1CCCNC1.Cl
InChIInChI=1S/C13H16N4O3.ClH/c1-16(10-3-2-6-14-8-10)13-15-11-7-9(17(18)19)4-5-12(11)20-13;/h4-5,7,10,14H,2-3,6,8H2,1H3;1H/t10-;/m1./s1
InChIKeyJMRNIJMJIDOCPV-HNCPQSOCSA-N
XLogP2.35
TPSA84.44 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.76
LogP ≤ 52.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-methyl-5-nitro-N-[(3R)-piperidin-3-yl]-1,3-benzoxazol-2-amine;hydrochloride?
The IUPAC name of N-methyl-5-nitro-N-[(3R)-piperidin-3-yl]-1,3-benzoxazol-2-amine;hydrochloride (CID 71640902) is N-methyl-5-nitro-N-[(3R)-piperidin-3-yl]-1,3-benzoxazol-2-amine;hydrochloride.
What is the SMILES notation for N-methyl-5-nitro-N-[(3R)-piperidin-3-yl]-1,3-benzoxazol-2-amine;hydrochloride?
The canonical SMILES for N-methyl-5-nitro-N-[(3R)-piperidin-3-yl]-1,3-benzoxazol-2-amine;hydrochloride is CN(c1nc2cc([N+](=O)[O-])ccc2o1)[C@@H]1CCCNC1.Cl.
What is the InChIKey of N-methyl-5-nitro-N-[(3R)-piperidin-3-yl]-1,3-benzoxazol-2-amine;hydrochloride?
The InChIKey is JMRNIJMJIDOCPV-HNCPQSOCSA-N. The full InChI is InChI=1S/C13H16N4O3.ClH/c1-16(10-3-2-6-14-8-10)13-15-11-7-9(17(18)19)4-5-12(11)20-13;/h4-5,7,10,14H,2-3,6,8H2,1H3;1H/t10-;/m1./s1.
What are the key properties of N-methyl-5-nitro-N-[(3R)-piperidin-3-yl]-1,3-benzoxazol-2-amine;hydrochloride?
N-methyl-5-nitro-N-[(3R)-piperidin-3-yl]-1,3-benzoxazol-2-amine;hydrochloride has a molecular weight of 312.76 g/mol, XLogP of 2.35, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-5-nitro-N-[(3R)-piperidin-3-yl]-1,3-benzoxazol-2-amine;hydrochloride is sourced from PubChem (CID 71640902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).